3,4-dihydroxy-4-(4-hydroxy-2-methylphenyl)butanoic acid

C11H14O5 — CID 171877297

IUPAC3,4-dihydroxy-4-(4-hydroxy-2-methylphenyl)butanoic acid
SMILESCc1cc(O)ccc1C(O)C(O)CC(=O)O
InChIInChI=1S/C11H14O5/c1-6-4-7(12)2-3-8(6)11(16)9(13)5-10(14)15/h2-4,9,11-13,16H,5H2,1H3,(H,14,15)
InChIKeyWQSPRCGBGPCBTA-UHFFFAOYSA-N
MW226.23 g/mol
LogP0.57
Rot. Bonds4

About 3,4-dihydroxy-4-(4-hydroxy-2-methylphenyl)butanoic acid

3,4-dihydroxy-4-(4-hydroxy-2-methylphenyl)butanoic acid (PubChem CID 171877297) has the molecular formula C11H14O5 and a molecular weight of 226.23 g/mol. Its IUPAC name is 3,4-dihydroxy-4-(4-hydroxy-2-methylphenyl)butanoic acid.

Molecular Properties

Compound Name3,4-dihydroxy-4-(4-hydroxy-2-methylphenyl)butanoic acid
PubChem CID171877297
Molecular FormulaC11H14O5
Molecular Weight226.23 g/mol
Exact Mass226.08
IUPAC Name3,4-dihydroxy-4-(4-hydroxy-2-methylphenyl)butanoic acid
SMILESCc1cc(O)ccc1C(O)C(O)CC(=O)O
InChIInChI=1S/C11H14O5/c1-6-4-7(12)2-3-8(6)11(16)9(13)5-10(14)15/h2-4,9,11-13,16H,5H2,1H3,(H,14,15)
InChIKeyWQSPRCGBGPCBTA-UHFFFAOYSA-N
XLogP0.57
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 50.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3,4-dihydroxy-4-(4-hydroxy-2-methylphenyl)butanamide
CID 171898796
4-(2-amino-4-hydroxyphenyl)-3,4-dihydroxybutanoic acid
CID 171877449
4-(2,3-dimethylphenyl)-3,4-dihydroxybutanoic acid
CID 171877230
tert-butyl N-[2,3-dihydroxy-3-(4-hydroxy-2-methylphenyl)propyl]carbamate
CID 170831737
4-(2-formyl-4-methylphenyl)-3,4-dihydroxybutanoic acid
CID 171877603
tert-butyl N-[3,4-dihydroxy-4-(4-hydroxy-2-methylphenyl)butyl]carbamate
CID 171884463
4-(2-chloro-3-methylphenyl)-3,4-dihydroxybutanoic acid
CID 171877208
(3S)-3-amino-3-(2,4-dihydroxyphenyl)propanoic acid
CID 9152250
3,4-dihydroxy-4-(2-hydroxy-4-methoxycarbonylphenyl)butanoic acid
CID 171878826
methyl 4-(2,4-dihydroxyphenyl)-3,4-dihydroxybutanoate
CID 171895180
4-(2-formyl-5-methylphenyl)-3,4-dihydroxybutanoic acid
CID 171877602
4-(2-fluoro-4-methoxyphenyl)-3,4-dihydroxybutanoic acid
CID 171877553

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-4-(4-hydroxy-2-methylphenyl)butanoic acid?
The IUPAC name of 3,4-dihydroxy-4-(4-hydroxy-2-methylphenyl)butanoic acid (CID 171877297) is 3,4-dihydroxy-4-(4-hydroxy-2-methylphenyl)butanoic acid.
What is the SMILES notation for 3,4-dihydroxy-4-(4-hydroxy-2-methylphenyl)butanoic acid?
The canonical SMILES for 3,4-dihydroxy-4-(4-hydroxy-2-methylphenyl)butanoic acid is Cc1cc(O)ccc1C(O)C(O)CC(=O)O.
What is the InChIKey of 3,4-dihydroxy-4-(4-hydroxy-2-methylphenyl)butanoic acid?
The InChIKey is WQSPRCGBGPCBTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O5/c1-6-4-7(12)2-3-8(6)11(16)9(13)5-10(14)15/h2-4,9,11-13,16H,5H2,1H3,(H,14,15).
What are the key properties of 3,4-dihydroxy-4-(4-hydroxy-2-methylphenyl)butanoic acid?
3,4-dihydroxy-4-(4-hydroxy-2-methylphenyl)butanoic acid has a molecular weight of 226.23 g/mol, XLogP of 0.57, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-4-(4-hydroxy-2-methylphenyl)butanoic acid is sourced from PubChem (CID 171877297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).